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Table 2 Natural atomic charges of the compounds M1–M4 calculated by NBO analysis

From: A study of fungicidal and anti-phenol oxidase activity of some α-amino phosphonate derivatives

Name P O1 O2 O3 N R1 R2 R3 R4
M1 2.336 − 1.104 − 0.852 − 0.860 − 0.631 Cl (− 0.025) Cl (− 0.008)
M2 2.348 − 1.098 − 0.850 − 0.860 − 0.641 Cl (–0.015) Cl (− 0.005) Cl (0.007) Cl (0.023)
M3 2.318 − 1.101 − 0.853 − 0.865 − 0.639 O (− 0.711) Cl (− 0.018)
M4 2.339 − 1.098 − 0.845 − 0.862 − 0.648 O (− 0.707) Cl (0.005) Cl (0.005)
L-DOPA − 0.694* − 0.715 − 0.851
  1. *The natural atomic charges of L-DOPA refers to the nitrogen and oxygen atoms of hydroxyls bonded to the ring